methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C23H23FN2O5 — CID 652474

IUPACmethyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)C2C(c3ccccc3F)NC(Cc3ccc(O)cc3)(C(=O)OC)C2C1=O
InChIInChI=1S/C23H23FN2O5/c1-3-26-20(28)17-18(21(26)29)23(22(30)31-2,12-13-8-10-14(27)11-9-13)25-19(17)15-6-4-5-7-16(15)24/h4-11,17-19,25,27H,3,12H2,1-2H3
InChIKeyDVARYMCFDJNTDD-UHFFFAOYSA-N
MW426.44 g/mol
LogP1.95
Rot. Bonds5

About methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 652474) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID652474
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Namemethyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)C2C(c3ccccc3F)NC(Cc3ccc(O)cc3)(C(=O)OC)C2C1=O
InChIInChI=1S/C23H23FN2O5/c1-3-26-20(28)17-18(21(26)29)23(22(30)31-2,12-13-8-10-14(27)11-9-13)25-19(17)15-6-4-5-7-16(15)24/h4-11,17-19,25,27H,3,12H2,1-2H3
InChIKeyDVARYMCFDJNTDD-UHFFFAOYSA-N
XLogP1.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 652474) is methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)C2C(c3ccccc3F)NC(Cc3ccc(O)cc3)(C(=O)OC)C2C1=O.
What is the InChIKey of methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is DVARYMCFDJNTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-3-26-20(28)17-18(21(26)29)23(22(30)31-2,12-13-8-10-14(27)11-9-13)25-19(17)15-6-4-5-7-16(15)24/h4-11,17-19,25,27H,3,12H2,1-2H3.
What are the key properties of methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-(2-fluorophenyl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 652474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).